ethyl 5-bromo-2H-indazole-3-carboxylate

• ChemBase编号: 275034
• 分子式: C10H9BrN2O2
• 平均质量: 269.09466
• 单一同位素质量: 267.98473954
• SMILES: c1(c2c(n[nH]1)ccc(c2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc2c1cc(Br)cc2
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: DKVWLGFTRAWGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-bromo-2H-indazole-3-carboxylate; ethyl 5-bromo-1H-indazole-3-carboxylate
• IUPAC传统名: ethyl 5-bromo-2H-indazole-3-carboxylate; ethyl 5-bromo-1H-indazole-3-carboxylate
• 别名: ethyl 5-bromo-2H-indazole-3-carboxylate; ETHYL 5-BROMO-1H-INDAZOLE-3-CARBOXYLATE

登记号

• CAS号: 1081-04-5
• MDL号: MFCD05663980
• PubChem SID: 164330944
• PubChem CID: 12689364

理论计算性质

• Acid pKa: 9.38415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6111403
• LogD (pH = 7.4): 2.6068244
• Log P: 2.6111956
• 摩尔折射率: 60.0978 cm^3
• 极化性: 23.71644 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 231 - 233°C
• 疏水性(logP): 3.453

产品相关信息

• 纯度: 95%; 98%